3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide

C18H21FN3O+ — CID 6957194

IUPAC3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
SMILESC[NH+]1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2)CC1
InChIInChI=1S/C18H20FN3O/c1-21-9-11-22(12-10-21)17-7-5-16(6-8-17)20-18(23)14-3-2-4-15(19)13-14/h2-8,13H,9-12H2,1H3,(H,20,23)/p+1
InChIKeySIMJARLFJUOEHC-UHFFFAOYSA-O
MW314.38 g/mol
LogP1.41
Rot. Bonds3

About 3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide

3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide (PubChem CID 6957194) has the molecular formula C18H21FN3O+ and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
PubChem CID6957194
Molecular FormulaC18H21FN3O+
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
SMILESC[NH+]1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2)CC1
InChIInChI=1S/C18H20FN3O/c1-21-9-11-22(12-10-21)17-7-5-16(6-8-17)20-18(23)14-3-2-4-15(19)13-14/h2-8,13H,9-12H2,1H3,(H,20,23)/p+1
InChIKeySIMJARLFJUOEHC-UHFFFAOYSA-O
XLogP1.41
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 952383
(3-fluorophenyl)-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methanone
CID 6948315
3,4-dimethyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 6957323
3-fluoro-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 112984547
3-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]benzamide
CID 167766156
N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylmethoxybenzamide
CID 7085466
3-fluoro-N-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]benzamide
CID 112984624
3-chloro-4-methoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 6964895
3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 649966
3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 1057923
N-(3-fluorophenyl)-4-pyrrolidin-1-ylbenzamide
CID 110295195
3-fluoro-N-[6-(4-piperidin-1-ylanilino)-3-pyridinyl]benzamide
CID 113021056

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide (CID 6957194) is 3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide is C[NH+]1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2)CC1.
What is the InChIKey of 3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide?
The InChIKey is SIMJARLFJUOEHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20FN3O/c1-21-9-11-22(12-10-21)17-7-5-16(6-8-17)20-18(23)14-3-2-4-15(19)13-14/h2-8,13H,9-12H2,1H3,(H,20,23)/p+1.
What are the key properties of 3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide?
3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide has a molecular weight of 314.38 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide is sourced from PubChem (CID 6957194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).